Crystallography Open Database

Information card for entry 1514147

Preview

Coordinates	1514147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Co F6 N5 O6 S2
Calculated formula	C27 H23 Co F6 N5 O6 S2
SMILES	[Co]123(OS(=O)(=O)C(F)(F)F)([n]4c(Cc5[n]3c(C(c3[n]2cccc3)(c2[n]1cccc2)C)ccc5)cccc4)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts
Authors of publication	Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.
Journal of publication	Energy & Environmental Science
Year of publication	2014
Journal volume	7
Journal issue	4
Pages of publication	1477
a	12.8142 ± 0.0005 Å
b	16.9334 ± 0.0006 Å
c	13.8652 ± 0.0006 Å
α	90°
β	98.362 ± 0.002°
γ	90°
Cell volume	2976.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514147.cif
108347	2014-03-30	cif/ Adding structures of 1514143, 1514144, 1514145, 1514146, 1514147, 1514148, 1514149 via cif-deposit CGI script.	1514147.cif